14425
 OpenBabel05082101102D

 54 54  0  0  0  0  0  0  0  0999 V2000
    7.1962    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 23  1  0  0  0  0
  4 53  1  0  0  0  0
  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
322

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCNRqCcQElwBUJuYfK7LzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid dodecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dodecyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
dodecyl 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl 3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid lauryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RPWFJAMTCNSJKK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
338.209324

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
87

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.209324

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$
